data_11312 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C2H2 type zinc-binding domain of human zinc finger protein 64, isoforms 1 and 2 ; _BMRB_accession_number 11312 _BMRB_flat_file_name bmr11312.str _Entry_type original _Submission_date 2010-08-10 _Accession_date 2010-08-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoneyama M. . . 2 Koshiba S. . . 3 Tochio N. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 344 "13C chemical shifts" 249 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-19 original author . stop_ _Original_release_date 2011-08-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the C2H2 type zinc-binding domain of human zinc finger protein 64, isoforms 1 and 2 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoneyama M. . . 2 Koshiba S. . . 3 Tochio N. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Zinc finger protein 64, isoforms 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C2H2 type zinc-binding domain' $entity_1 'ZINC ION no.1' $ZN 'ZINC ION no.2' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C2H2 type zinc-binding domain' _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GSSGSSGHPEKCSECSYSCS SKAALRIHERIHCTDRPFKC NYCSFDTKQPSNLSKHMKKF HGDMSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 HIS 9 PRO 10 GLU 11 LYS 12 CYS 13 SER 14 GLU 15 CYS 16 SER 17 TYR 18 SER 19 CYS 20 SER 21 SER 22 LYS 23 ALA 24 ALA 25 LEU 26 ARG 27 ILE 28 HIS 29 GLU 30 ARG 31 ILE 32 HIS 33 CYS 34 THR 35 ASP 36 ARG 37 PRO 38 PHE 39 LYS 40 CYS 41 ASN 42 TYR 43 CYS 44 SER 45 PHE 46 ASP 47 THR 48 LYS 49 GLN 50 PRO 51 SER 52 ASN 53 LEU 54 SER 55 LYS 56 HIS 57 MET 58 LYS 59 LYS 60 PHE 61 HIS 62 GLY 63 ASP 64 MET 65 SER 66 GLY 67 PRO 68 SER 69 SER 70 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1X5W "Solution Structure Of The C2h2 Type Zinc-Binding Domain Of Human Zinc Finger Protein 64, Isoforms 1 And 2" 100.00 70 100.00 100.00 6.30e-42 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P040809-09 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.25mM C2H2 type zinc-binding domain U-15N, {13C;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 50uM ZnCl2 {;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.25 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' ZnCl2 50 uM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.921 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRview $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'C2H2 type zinc-binding domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 7 7 GLY HA2 H 3.871 0.030 1 2 7 7 GLY HA3 H 3.871 0.030 1 3 7 7 GLY CA C 45.092 0.300 1 4 8 8 HIS H H 8.122 0.030 1 5 8 8 HIS HA H 4.848 0.030 1 6 8 8 HIS HB2 H 3.008 0.030 2 7 8 8 HIS HB3 H 2.863 0.030 2 8 8 8 HIS HD2 H 6.939 0.030 1 9 8 8 HIS HE1 H 7.859 0.030 1 10 8 8 HIS CA C 53.808 0.300 1 11 8 8 HIS CB C 30.444 0.300 1 12 8 8 HIS CD2 C 120.016 0.300 1 13 8 8 HIS CE1 C 138.316 0.300 1 14 8 8 HIS N N 120.140 0.300 1 15 9 9 PRO HA H 4.446 0.030 1 16 9 9 PRO HB2 H 2.228 0.030 2 17 9 9 PRO HB3 H 1.875 0.030 2 18 9 9 PRO HD2 H 3.788 0.030 2 19 9 9 PRO HD3 H 3.657 0.030 2 20 9 9 PRO HG2 H 2.035 0.030 2 21 9 9 PRO HG3 H 1.974 0.030 2 22 9 9 PRO C C 176.789 0.300 1 23 9 9 PRO CA C 63.812 0.300 1 24 9 9 PRO CB C 32.520 0.300 1 25 9 9 PRO CD C 50.860 0.300 1 26 9 9 PRO CG C 27.257 0.300 1 27 10 10 GLU H H 8.109 0.030 1 28 10 10 GLU HA H 4.576 0.030 1 29 10 10 GLU HB2 H 1.938 0.030 2 30 10 10 GLU HB3 H 1.814 0.030 2 31 10 10 GLU HG2 H 2.100 0.030 2 32 10 10 GLU HG3 H 1.803 0.030 2 33 10 10 GLU C C 174.997 0.300 1 34 10 10 GLU CA C 54.608 0.300 1 35 10 10 GLU CB C 29.834 0.300 1 36 10 10 GLU CG C 34.406 0.300 1 37 10 10 GLU N N 118.770 0.300 1 38 11 11 LYS H H 8.418 0.030 1 39 11 11 LYS HA H 4.744 0.030 1 40 11 11 LYS HB2 H 1.850 0.030 2 41 11 11 LYS HB3 H 1.628 0.030 2 42 11 11 LYS HE2 H 2.974 0.030 1 43 11 11 LYS HE3 H 2.974 0.030 1 44 11 11 LYS HG2 H 1.455 0.030 2 45 11 11 LYS HG3 H 1.354 0.030 2 46 11 11 LYS C C 175.274 0.300 1 47 11 11 LYS CA C 54.979 0.300 1 48 11 11 LYS CB C 34.926 0.300 1 49 11 11 LYS CD C 29.050 0.300 1 50 11 11 LYS CE C 42.315 0.300 1 51 11 11 LYS CG C 24.409 0.300 1 52 11 11 LYS N N 123.064 0.300 1 53 12 12 CYS H H 8.632 0.030 1 54 12 12 CYS HA H 4.477 0.030 1 55 12 12 CYS HB2 H 3.428 0.030 2 56 12 12 CYS HB3 H 2.812 0.030 2 57 12 12 CYS C C 175.572 0.300 1 58 12 12 CYS CA C 60.335 0.300 1 59 12 12 CYS CB C 30.100 0.300 1 60 12 12 CYS N N 127.236 0.300 1 61 13 13 SER H H 8.921 0.030 1 62 13 13 SER HA H 4.430 0.030 1 63 13 13 SER HB2 H 4.080 0.030 2 64 13 13 SER HB3 H 4.004 0.030 2 65 13 13 SER C C 175.477 0.300 1 66 13 13 SER CA C 60.675 0.300 1 67 13 13 SER CB C 63.812 0.300 1 68 13 13 SER N N 122.901 0.300 1 69 14 14 GLU H H 9.590 0.030 1 70 14 14 GLU HA H 4.403 0.030 1 71 14 14 GLU HB2 H 1.512 0.030 2 72 14 14 GLU HB3 H 0.861 0.030 2 73 14 14 GLU HG2 H 1.905 0.030 2 74 14 14 GLU HG3 H 1.878 0.030 2 75 14 14 GLU C C 175.561 0.300 1 76 14 14 GLU CA C 56.519 0.300 1 77 14 14 GLU CB C 30.823 0.300 1 78 14 14 GLU CG C 36.185 0.300 1 79 14 14 GLU N N 123.839 0.300 1 80 15 15 CYS H H 7.972 0.030 1 81 15 15 CYS HA H 5.033 0.030 1 82 15 15 CYS HB2 H 3.460 0.030 2 83 15 15 CYS HB3 H 3.070 0.030 2 84 15 15 CYS C C 173.736 0.300 1 85 15 15 CYS CA C 58.545 0.300 1 86 15 15 CYS CB C 30.751 0.300 1 87 15 15 CYS N N 119.982 0.300 1 88 16 16 SER H H 8.061 0.030 1 89 16 16 SER HA H 4.411 0.030 1 90 16 16 SER HB2 H 4.145 0.030 2 91 16 16 SER HB3 H 3.951 0.030 2 92 16 16 SER C C 173.861 0.300 1 93 16 16 SER CA C 59.670 0.300 1 94 16 16 SER CB C 63.580 0.300 1 95 16 16 SER N N 111.638 0.300 1 96 17 17 TYR H H 9.020 0.030 1 97 17 17 TYR HA H 4.124 0.030 1 98 17 17 TYR HB2 H 2.858 0.030 2 99 17 17 TYR HB3 H 2.018 0.030 2 100 17 17 TYR HD1 H 6.513 0.030 1 101 17 17 TYR HD2 H 6.513 0.030 1 102 17 17 TYR HE1 H 6.675 0.030 1 103 17 17 TYR HE2 H 6.675 0.030 1 104 17 17 TYR C C 173.532 0.300 1 105 17 17 TYR CA C 60.829 0.300 1 106 17 17 TYR CB C 40.207 0.300 1 107 17 17 TYR CD1 C 132.460 0.300 1 108 17 17 TYR CD2 C 132.460 0.300 1 109 17 17 TYR CE1 C 117.901 0.300 1 110 17 17 TYR CE2 C 117.901 0.300 1 111 17 17 TYR N N 127.672 0.300 1 112 18 18 SER H H 7.114 0.030 1 113 18 18 SER HA H 5.057 0.030 1 114 18 18 SER HB2 H 3.671 0.030 1 115 18 18 SER HB3 H 3.671 0.030 1 116 18 18 SER C C 171.815 0.300 1 117 18 18 SER CA C 56.217 0.300 1 118 18 18 SER CB C 66.204 0.300 1 119 18 18 SER N N 120.139 0.300 1 120 19 19 CYS H H 8.792 0.030 1 121 19 19 CYS HA H 4.569 0.030 1 122 19 19 CYS HB2 H 3.073 0.030 2 123 19 19 CYS HB3 H 2.860 0.030 2 124 19 19 CYS C C 173.874 0.300 1 125 19 19 CYS CA C 56.741 0.300 1 126 19 19 CYS CB C 30.065 0.300 1 127 19 19 CYS N N 115.270 0.300 1 128 20 20 SER HA H 4.573 0.030 1 129 20 20 SER HB2 H 4.023 0.030 2 130 20 20 SER HB3 H 3.914 0.030 2 131 20 20 SER CA C 59.494 0.300 1 132 20 20 SER CB C 64.236 0.300 1 133 21 21 SER H H 7.546 0.030 1 134 21 21 SER HA H 5.018 0.030 1 135 21 21 SER HB2 H 4.222 0.030 2 136 21 21 SER HB3 H 3.965 0.030 2 137 21 21 SER CA C 56.549 0.300 1 138 21 21 SER CB C 66.186 0.300 1 139 21 21 SER N N 113.111 0.300 1 140 22 22 LYS HA H 3.899 0.030 1 141 22 22 LYS HB2 H 1.861 0.030 1 142 22 22 LYS HB3 H 1.861 0.030 1 143 22 22 LYS HD2 H 1.703 0.030 1 144 22 22 LYS HD3 H 1.703 0.030 1 145 22 22 LYS HE2 H 3.055 0.030 1 146 22 22 LYS HE3 H 3.055 0.030 1 147 22 22 LYS HG2 H 1.581 0.030 2 148 22 22 LYS HG3 H 1.430 0.030 2 149 22 22 LYS C C 178.621 0.300 1 150 22 22 LYS CA C 59.641 0.300 1 151 22 22 LYS CB C 32.063 0.300 1 152 22 22 LYS CD C 28.928 0.300 1 153 22 22 LYS CE C 42.162 0.300 1 154 22 22 LYS CG C 25.842 0.300 1 155 23 23 ALA H H 8.426 0.030 1 156 23 23 ALA HA H 4.076 0.030 1 157 23 23 ALA HB H 1.428 0.030 1 158 23 23 ALA C C 180.523 0.300 1 159 23 23 ALA CA C 55.296 0.300 1 160 23 23 ALA CB C 18.086 0.300 1 161 23 23 ALA N N 121.487 0.300 1 162 24 24 ALA H H 7.745 0.030 1 163 24 24 ALA HA H 4.213 0.030 1 164 24 24 ALA HB H 1.613 0.030 1 165 24 24 ALA C C 180.992 0.300 1 166 24 24 ALA CA C 54.610 0.300 1 167 24 24 ALA CB C 18.457 0.300 1 168 24 24 ALA N N 119.827 0.300 1 169 25 25 LEU H H 7.957 0.030 1 170 25 25 LEU HA H 4.340 0.030 1 171 25 25 LEU HB2 H 2.118 0.030 2 172 25 25 LEU HB3 H 1.382 0.030 2 173 25 25 LEU HD1 H 0.964 0.030 1 174 25 25 LEU HD2 H 1.046 0.030 1 175 25 25 LEU HG H 1.784 0.030 1 176 25 25 LEU C C 178.086 0.300 1 177 25 25 LEU CA C 58.116 0.300 1 178 25 25 LEU CB C 41.278 0.300 1 179 25 25 LEU CD1 C 26.539 0.300 2 180 25 25 LEU CD2 C 22.660 0.300 2 181 25 25 LEU CG C 26.814 0.300 1 182 25 25 LEU N N 124.295 0.300 1 183 26 26 ARG H H 8.209 0.030 1 184 26 26 ARG HA H 4.224 0.030 1 185 26 26 ARG HB2 H 2.020 0.030 2 186 26 26 ARG HB3 H 1.911 0.030 2 187 26 26 ARG HD2 H 3.253 0.030 1 188 26 26 ARG HD3 H 3.253 0.030 1 189 26 26 ARG HG2 H 1.806 0.030 1 190 26 26 ARG HG3 H 1.806 0.030 1 191 26 26 ARG C C 179.601 0.300 1 192 26 26 ARG CA C 58.838 0.300 1 193 26 26 ARG CB C 30.447 0.300 1 194 26 26 ARG CD C 43.420 0.300 1 195 26 26 ARG CG C 27.420 0.300 1 196 26 26 ARG N N 118.130 0.300 1 197 27 27 ILE H H 7.256 0.030 1 198 27 27 ILE HA H 3.688 0.030 1 199 27 27 ILE HB H 1.925 0.030 1 200 27 27 ILE HD1 H 0.856 0.030 1 201 27 27 ILE HG12 H 1.714 0.030 2 202 27 27 ILE HG13 H 1.191 0.030 2 203 27 27 ILE HG2 H 0.912 0.030 1 204 27 27 ILE C C 178.827 0.300 1 205 27 27 ILE CA C 64.627 0.300 1 206 27 27 ILE CB C 38.196 0.300 1 207 27 27 ILE CD1 C 12.595 0.300 1 208 27 27 ILE CG1 C 28.926 0.300 1 209 27 27 ILE CG2 C 17.179 0.300 1 210 27 27 ILE N N 117.946 0.300 1 211 28 28 HIS H H 7.806 0.030 1 212 28 28 HIS HA H 3.983 0.030 1 213 28 28 HIS HB2 H 3.430 0.030 2 214 28 28 HIS HB3 H 2.749 0.030 2 215 28 28 HIS HD2 H 6.931 0.030 1 216 28 28 HIS HE1 H 7.474 0.030 1 217 28 28 HIS C C 176.347 0.300 1 218 28 28 HIS CA C 59.841 0.300 1 219 28 28 HIS CB C 28.102 0.300 1 220 28 28 HIS CD2 C 126.619 0.300 1 221 28 28 HIS CE1 C 139.074 0.300 1 222 28 28 HIS N N 120.465 0.300 1 223 29 29 GLU H H 8.684 0.030 1 224 29 29 GLU HA H 3.652 0.030 1 225 29 29 GLU HB2 H 2.290 0.030 2 226 29 29 GLU HB3 H 2.172 0.030 2 227 29 29 GLU HG2 H 2.764 0.030 1 228 29 29 GLU HG3 H 2.764 0.030 1 229 29 29 GLU C C 178.123 0.300 1 230 29 29 GLU CA C 59.626 0.300 1 231 29 29 GLU CB C 29.855 0.300 1 232 29 29 GLU CG C 37.619 0.300 1 233 29 29 GLU N N 114.753 0.300 1 234 30 30 ARG H H 7.156 0.030 1 235 30 30 ARG HA H 4.115 0.030 1 236 30 30 ARG HB2 H 1.913 0.030 2 237 30 30 ARG HB3 H 1.799 0.030 2 238 30 30 ARG HD2 H 3.225 0.030 1 239 30 30 ARG HD3 H 3.225 0.030 1 240 30 30 ARG HG2 H 1.944 0.030 2 241 30 30 ARG HG3 H 1.752 0.030 2 242 30 30 ARG C C 178.945 0.300 1 243 30 30 ARG CA C 58.642 0.300 1 244 30 30 ARG CB C 30.095 0.300 1 245 30 30 ARG CD C 43.589 0.300 1 246 30 30 ARG CG C 27.241 0.300 1 247 30 30 ARG N N 118.368 0.300 1 248 31 31 ILE H H 7.815 0.030 1 249 31 31 ILE HA H 3.913 0.030 1 250 31 31 ILE HB H 1.603 0.030 1 251 31 31 ILE HD1 H 0.552 0.030 1 252 31 31 ILE HG12 H 0.745 0.030 2 253 31 31 ILE HG13 H 0.444 0.030 2 254 31 31 ILE HG2 H 0.460 0.030 1 255 31 31 ILE C C 177.102 0.300 1 256 31 31 ILE CA C 63.173 0.300 1 257 31 31 ILE CB C 37.653 0.300 1 258 31 31 ILE CD1 C 14.632 0.300 1 259 31 31 ILE CG1 C 25.966 0.300 1 260 31 31 ILE CG2 C 16.228 0.300 1 261 31 31 ILE N N 115.586 0.300 1 262 32 32 HIS H H 7.201 0.030 1 263 32 32 HIS HA H 4.779 0.030 1 264 32 32 HIS HB2 H 3.383 0.030 2 265 32 32 HIS HB3 H 3.107 0.030 2 266 32 32 HIS HD2 H 6.654 0.030 1 267 32 32 HIS HE1 H 7.944 0.030 1 268 32 32 HIS C C 175.057 0.300 1 269 32 32 HIS CA C 54.890 0.300 1 270 32 32 HIS CB C 28.555 0.300 1 271 32 32 HIS CD2 C 127.670 0.300 1 272 32 32 HIS CE1 C 139.949 0.300 1 273 32 32 HIS N N 117.310 0.300 1 274 33 33 CYS H H 7.604 0.030 1 275 33 33 CYS HA H 4.551 0.030 1 276 33 33 CYS HB2 H 2.981 0.030 1 277 33 33 CYS HB3 H 2.981 0.030 1 278 33 33 CYS C C 175.050 0.300 1 279 33 33 CYS CA C 59.256 0.300 1 280 33 33 CYS CB C 27.767 0.300 1 281 33 33 CYS N N 118.600 0.300 1 282 34 34 THR H H 8.170 0.030 1 283 34 34 THR HA H 4.355 0.030 1 284 34 34 THR HB H 4.299 0.030 1 285 34 34 THR HG2 H 1.178 0.030 1 286 34 34 THR C C 174.172 0.300 1 287 34 34 THR CA C 61.845 0.300 1 288 34 34 THR CB C 69.628 0.300 1 289 34 34 THR CG2 C 21.541 0.300 1 290 34 34 THR N N 115.272 0.300 1 291 35 35 ASP H H 8.213 0.030 1 292 35 35 ASP HA H 4.542 0.030 1 293 35 35 ASP HB2 H 2.631 0.030 1 294 35 35 ASP HB3 H 2.631 0.030 1 295 35 35 ASP C C 175.523 0.300 1 296 35 35 ASP CA C 54.601 0.300 1 297 35 35 ASP CB C 41.107 0.300 1 298 35 35 ASP N N 122.252 0.300 1 299 36 36 ARG H H 7.989 0.030 1 300 36 36 ARG HA H 4.459 0.030 1 301 36 36 ARG HB2 H 1.529 0.030 2 302 36 36 ARG HB3 H 1.408 0.030 2 303 36 36 ARG HD2 H 3.083 0.030 2 304 36 36 ARG HD3 H 3.030 0.030 2 305 36 36 ARG HG2 H 1.495 0.030 2 306 36 36 ARG HG3 H 1.333 0.030 2 307 36 36 ARG C C 173.704 0.300 1 308 36 36 ARG CA C 53.469 0.300 1 309 36 36 ARG CB C 30.545 0.300 1 310 36 36 ARG CD C 43.424 0.300 1 311 36 36 ARG CG C 27.041 0.300 1 312 36 36 ARG N N 120.252 0.300 1 313 37 37 PRO HA H 4.152 0.030 1 314 37 37 PRO HB2 H 1.985 0.030 2 315 37 37 PRO HB3 H 1.269 0.030 2 316 37 37 PRO HD2 H 3.608 0.030 2 317 37 37 PRO HD3 H 3.516 0.030 2 318 37 37 PRO HG2 H 1.804 0.030 2 319 37 37 PRO HG3 H 1.627 0.030 2 320 37 37 PRO C C 176.206 0.300 1 321 37 37 PRO CA C 63.547 0.300 1 322 37 37 PRO CB C 32.294 0.300 1 323 37 37 PRO CD C 50.554 0.300 1 324 37 37 PRO CG C 26.900 0.300 1 325 38 38 PHE H H 8.013 0.030 1 326 38 38 PHE HA H 4.570 0.030 1 327 38 38 PHE HB2 H 2.908 0.030 1 328 38 38 PHE HB3 H 2.908 0.030 1 329 38 38 PHE HD1 H 7.169 0.030 1 330 38 38 PHE HD2 H 7.169 0.030 1 331 38 38 PHE HE1 H 7.390 0.030 1 332 38 38 PHE HE2 H 7.390 0.030 1 333 38 38 PHE HZ H 7.362 0.030 1 334 38 38 PHE C C 173.836 0.300 1 335 38 38 PHE CA C 57.866 0.300 1 336 38 38 PHE CB C 38.422 0.300 1 337 38 38 PHE CD1 C 131.694 0.300 1 338 38 38 PHE CD2 C 131.694 0.300 1 339 38 38 PHE CE1 C 131.634 0.300 1 340 38 38 PHE CE2 C 131.634 0.300 1 341 38 38 PHE CZ C 129.968 0.300 1 342 38 38 PHE N N 119.143 0.300 1 343 39 39 LYS H H 8.280 0.030 1 344 39 39 LYS HA H 4.698 0.030 1 345 39 39 LYS HB2 H 1.907 0.030 2 346 39 39 LYS HB3 H 1.667 0.030 2 347 39 39 LYS HD2 H 1.695 0.030 2 348 39 39 LYS HD3 H 1.605 0.030 2 349 39 39 LYS HE2 H 2.974 0.030 1 350 39 39 LYS HE3 H 2.974 0.030 1 351 39 39 LYS HG2 H 1.476 0.030 2 352 39 39 LYS HG3 H 1.360 0.030 2 353 39 39 LYS C C 175.492 0.300 1 354 39 39 LYS CA C 54.655 0.300 1 355 39 39 LYS CB C 34.654 0.300 1 356 39 39 LYS CD C 29.176 0.300 1 357 39 39 LYS CE C 42.305 0.300 1 358 39 39 LYS CG C 24.471 0.300 1 359 39 39 LYS N N 123.360 0.300 1 360 40 40 CYS H H 8.620 0.030 1 361 40 40 CYS HA H 4.338 0.030 1 362 40 40 CYS HB2 H 3.424 0.030 2 363 40 40 CYS HB3 H 2.750 0.030 2 364 40 40 CYS C C 175.444 0.300 1 365 40 40 CYS CA C 60.537 0.300 1 366 40 40 CYS CB C 30.116 0.300 1 367 40 40 CYS N N 126.553 0.300 1 368 41 41 ASN H H 8.626 0.030 1 369 41 41 ASN HA H 4.570 0.030 1 370 41 41 ASN HB2 H 2.281 0.030 2 371 41 41 ASN HB3 H 2.030 0.030 2 372 41 41 ASN HD21 H 7.073 0.030 2 373 41 41 ASN HD22 H 6.755 0.030 2 374 41 41 ASN C C 175.595 0.300 1 375 41 41 ASN CA C 54.627 0.300 1 376 41 41 ASN CB C 38.518 0.300 1 377 41 41 ASN N N 124.103 0.300 1 378 41 41 ASN ND2 N 112.116 0.300 1 379 42 42 TYR H H 9.857 0.030 1 380 42 42 TYR HA H 4.581 0.030 1 381 42 42 TYR HB2 H 2.824 0.030 2 382 42 42 TYR HB3 H 1.289 0.030 2 383 42 42 TYR HD1 H 6.914 0.030 1 384 42 42 TYR HD2 H 6.914 0.030 1 385 42 42 TYR HE1 H 6.845 0.030 1 386 42 42 TYR HE2 H 6.845 0.030 1 387 42 42 TYR C C 174.788 0.300 1 388 42 42 TYR CA C 58.318 0.300 1 389 42 42 TYR CB C 39.212 0.300 1 390 42 42 TYR CD1 C 132.979 0.300 1 391 42 42 TYR CD2 C 132.979 0.300 1 392 42 42 TYR CE1 C 118.186 0.300 1 393 42 42 TYR CE2 C 118.186 0.300 1 394 42 42 TYR N N 120.900 0.300 1 395 43 43 CYS H H 8.067 0.030 1 396 43 43 CYS HA H 5.022 0.030 1 397 43 43 CYS HB2 H 3.426 0.030 2 398 43 43 CYS HB3 H 3.340 0.030 2 399 43 43 CYS C C 173.395 0.300 1 400 43 43 CYS CA C 58.642 0.300 1 401 43 43 CYS CB C 29.897 0.300 1 402 43 43 CYS N N 120.677 0.300 1 403 44 44 SER H H 8.066 0.030 1 404 44 44 SER HA H 4.436 0.030 1 405 44 44 SER HB2 H 4.084 0.030 2 406 44 44 SER HB3 H 3.925 0.030 2 407 44 44 SER C C 174.005 0.300 1 408 44 44 SER CA C 59.525 0.300 1 409 44 44 SER CB C 63.754 0.300 1 410 44 44 SER N N 111.283 0.300 1 411 45 45 PHE H H 8.857 0.030 1 412 45 45 PHE HA H 4.135 0.030 1 413 45 45 PHE HB2 H 2.787 0.030 2 414 45 45 PHE HB3 H 2.135 0.030 2 415 45 45 PHE HD1 H 6.679 0.030 1 416 45 45 PHE HD2 H 6.679 0.030 1 417 45 45 PHE HE1 H 7.045 0.030 1 418 45 45 PHE HE2 H 7.045 0.030 1 419 45 45 PHE C C 173.039 0.300 1 420 45 45 PHE CA C 60.505 0.300 1 421 45 45 PHE CB C 40.785 0.300 1 422 45 45 PHE CD1 C 131.422 0.300 1 423 45 45 PHE CD2 C 131.422 0.300 1 424 45 45 PHE CE1 C 130.200 0.300 1 425 45 45 PHE CE2 C 130.200 0.300 1 426 45 45 PHE N N 127.595 0.300 1 427 46 46 ASP H H 7.066 0.030 1 428 46 46 ASP HA H 4.768 0.030 1 429 46 46 ASP HB2 H 2.612 0.030 2 430 46 46 ASP HB3 H 2.520 0.030 2 431 46 46 ASP C C 172.893 0.300 1 432 46 46 ASP CA C 52.033 0.300 1 433 46 46 ASP CB C 43.657 0.300 1 434 46 46 ASP N N 124.223 0.300 1 435 47 47 THR H H 8.203 0.030 1 436 47 47 THR HA H 4.464 0.030 1 437 47 47 THR HB H 4.087 0.030 1 438 47 47 THR HG2 H 1.158 0.030 1 439 47 47 THR C C 171.907 0.300 1 440 47 47 THR CA C 60.410 0.300 1 441 47 47 THR CB C 68.394 0.300 1 442 47 47 THR CG2 C 20.731 0.300 1 443 47 47 THR N N 110.997 0.300 1 444 48 48 LYS HA H 4.709 0.030 1 445 48 48 LYS HB2 H 1.925 0.030 2 446 48 48 LYS HB3 H 2.112 0.030 2 447 48 48 LYS HD2 H 1.741 0.030 1 448 48 48 LYS HD3 H 1.741 0.030 1 449 48 48 LYS HE2 H 3.003 0.030 1 450 48 48 LYS HE3 H 3.003 0.030 1 451 48 48 LYS HG2 H 1.555 0.030 1 452 48 48 LYS HG3 H 1.555 0.030 1 453 48 48 LYS CA C 57.368 0.300 1 454 48 48 LYS CB C 33.956 0.300 1 455 48 48 LYS CD C 29.330 0.300 1 456 48 48 LYS CE C 42.137 0.300 1 457 48 48 LYS CG C 25.927 0.300 1 458 49 49 GLN H H 8.074 0.030 1 459 49 49 GLN HA H 5.036 0.030 1 460 49 49 GLN HB2 H 2.021 0.030 2 461 49 49 GLN HB3 H 2.130 0.030 2 462 49 49 GLN HG2 H 2.377 0.030 2 463 49 49 GLN HG3 H 2.435 0.030 2 464 49 49 GLN CA C 52.543 0.300 1 465 49 49 GLN CB C 30.241 0.300 1 466 49 49 GLN CG C 33.450 0.300 1 467 49 49 GLN N N 118.759 0.300 1 468 50 50 PRO HA H 3.482 0.030 1 469 50 50 PRO HB2 H 1.647 0.030 2 470 50 50 PRO HB3 H 1.788 0.030 2 471 50 50 PRO HD2 H 3.883 0.030 2 472 50 50 PRO HD3 H 3.509 0.030 2 473 50 50 PRO HG2 H 1.344 0.030 2 474 50 50 PRO HG3 H 1.917 0.030 2 475 50 50 PRO CA C 65.326 0.300 1 476 50 50 PRO CB C 31.140 0.300 1 477 50 50 PRO CD C 50.878 0.300 1 478 50 50 PRO CG C 26.814 0.300 1 479 51 51 SER HA H 4.267 0.030 1 480 51 51 SER HB2 H 3.933 0.030 1 481 51 51 SER HB3 H 3.933 0.030 1 482 51 51 SER CA C 61.158 0.300 1 483 51 51 SER CB C 62.064 0.300 1 484 52 52 ASN H H 7.567 0.030 1 485 52 52 ASN HA H 4.791 0.030 1 486 52 52 ASN HB2 H 3.034 0.030 2 487 52 52 ASN HB3 H 3.454 0.030 2 488 52 52 ASN CA C 55.250 0.300 1 489 52 52 ASN CB C 37.986 0.300 1 490 52 52 ASN N N 119.978 0.300 1 491 53 53 LEU H H 7.662 0.030 1 492 53 53 LEU HA H 4.511 0.030 1 493 53 53 LEU HB2 H 1.378 0.030 2 494 53 53 LEU HB3 H 2.211 0.030 2 495 53 53 LEU HD1 H 1.032 0.030 1 496 53 53 LEU HD2 H 1.074 0.030 1 497 53 53 LEU HG H 1.810 0.030 1 498 53 53 LEU CA C 58.111 0.300 1 499 53 53 LEU CB C 40.610 0.300 1 500 53 53 LEU CD1 C 26.006 0.300 2 501 53 53 LEU CD2 C 22.762 0.300 2 502 53 53 LEU CG C 27.102 0.300 1 503 53 53 LEU N N 124.040 0.300 1 504 54 54 SER H H 8.040 0.030 1 505 54 54 SER HA H 3.994 0.030 1 506 54 54 SER HB2 H 4.265 0.030 1 507 54 54 SER HB3 H 4.265 0.030 1 508 54 54 SER C C 177.439 0.300 1 509 54 54 SER CA C 62.244 0.300 1 510 54 54 SER CB C 62.046 0.300 1 511 54 54 SER N N 115.346 0.300 1 512 55 55 LYS H H 7.705 0.030 1 513 55 55 LYS HA H 4.022 0.030 1 514 55 55 LYS HB2 H 1.942 0.030 1 515 55 55 LYS HB3 H 1.942 0.030 1 516 55 55 LYS HD2 H 1.775 0.030 2 517 55 55 LYS HD3 H 1.720 0.030 2 518 55 55 LYS HE2 H 3.009 0.030 1 519 55 55 LYS HE3 H 3.009 0.030 1 520 55 55 LYS HG2 H 1.703 0.030 2 521 55 55 LYS HG3 H 1.492 0.030 2 522 55 55 LYS C C 178.633 0.300 1 523 55 55 LYS CA C 59.926 0.300 1 524 55 55 LYS CB C 32.838 0.300 1 525 55 55 LYS CD C 29.545 0.300 1 526 55 55 LYS CE C 42.150 0.300 1 527 55 55 LYS CG C 25.523 0.300 1 528 55 55 LYS N N 120.294 0.300 1 529 56 56 HIS H H 7.764 0.030 1 530 56 56 HIS HA H 4.176 0.030 1 531 56 56 HIS HB2 H 3.342 0.030 2 532 56 56 HIS HB3 H 2.645 0.030 2 533 56 56 HIS HD2 H 7.138 0.030 1 534 56 56 HIS HE1 H 7.068 0.030 1 535 56 56 HIS C C 176.806 0.300 1 536 56 56 HIS CA C 60.159 0.300 1 537 56 56 HIS CB C 28.321 0.300 1 538 56 56 HIS CD2 C 127.039 0.300 1 539 56 56 HIS CE1 C 138.636 0.300 1 540 56 56 HIS N N 119.353 0.300 1 541 57 57 MET H H 8.721 0.030 1 542 57 57 MET HA H 4.187 0.030 1 543 57 57 MET HB2 H 2.447 0.030 2 544 57 57 MET HB3 H 2.306 0.030 2 545 57 57 MET HE H 2.334 0.030 1 546 57 57 MET HG2 H 3.054 0.030 1 547 57 57 MET HG3 H 3.054 0.030 1 548 57 57 MET C C 178.890 0.300 1 549 57 57 MET CA C 58.535 0.300 1 550 57 57 MET CB C 31.103 0.300 1 551 57 57 MET CE C 16.752 0.300 1 552 57 57 MET CG C 32.428 0.300 1 553 57 57 MET N N 117.736 0.300 1 554 58 58 LYS H H 7.612 0.030 1 555 58 58 LYS HA H 3.969 0.030 1 556 58 58 LYS HB2 H 1.844 0.030 1 557 58 58 LYS HB3 H 1.844 0.030 1 558 58 58 LYS HD2 H 1.663 0.030 1 559 58 58 LYS HD3 H 1.663 0.030 1 560 58 58 LYS HE2 H 2.974 0.030 1 561 58 58 LYS HE3 H 2.974 0.030 1 562 58 58 LYS HG2 H 1.542 0.030 2 563 58 58 LYS HG3 H 1.446 0.030 2 564 58 58 LYS C C 177.691 0.300 1 565 58 58 LYS CA C 58.783 0.300 1 566 58 58 LYS CB C 32.710 0.300 1 567 58 58 LYS CD C 29.050 0.300 1 568 58 58 LYS CE C 42.315 0.300 1 569 58 58 LYS CG C 25.136 0.300 1 570 58 58 LYS N N 117.560 0.300 1 571 59 59 LYS H H 7.573 0.030 1 572 59 59 LYS HA H 3.913 0.030 1 573 59 59 LYS HB2 H 1.607 0.030 2 574 59 59 LYS HB3 H 1.410 0.030 2 575 59 59 LYS HD2 H 1.446 0.030 1 576 59 59 LYS HD3 H 1.446 0.030 1 577 59 59 LYS HE2 H 2.765 0.030 2 578 59 59 LYS HE3 H 2.714 0.030 2 579 59 59 LYS HG2 H 0.869 0.030 2 580 59 59 LYS HG3 H 0.487 0.030 2 581 59 59 LYS C C 178.069 0.300 1 582 59 59 LYS CA C 58.300 0.300 1 583 59 59 LYS CB C 33.175 0.300 1 584 59 59 LYS CD C 28.886 0.300 1 585 59 59 LYS CE C 42.068 0.300 1 586 59 59 LYS CG C 24.522 0.300 1 587 59 59 LYS N N 117.068 0.300 1 588 60 60 PHE H H 8.073 0.030 1 589 60 60 PHE HA H 4.197 0.030 1 590 60 60 PHE HB2 H 2.071 0.030 2 591 60 60 PHE HB3 H 1.451 0.030 2 592 60 60 PHE HD1 H 6.966 0.030 1 593 60 60 PHE HD2 H 6.966 0.030 1 594 60 60 PHE HE1 H 7.370 0.030 1 595 60 60 PHE HE2 H 7.370 0.030 1 596 60 60 PHE HZ H 7.305 0.030 1 597 60 60 PHE C C 176.021 0.300 1 598 60 60 PHE CA C 59.647 0.300 1 599 60 60 PHE CB C 39.187 0.300 1 600 60 60 PHE CD1 C 131.587 0.300 1 601 60 60 PHE CD2 C 131.587 0.300 1 602 60 60 PHE CE1 C 131.438 0.300 1 603 60 60 PHE CE2 C 131.438 0.300 1 604 60 60 PHE CZ C 129.670 0.300 1 605 60 60 PHE N N 113.342 0.300 1 606 61 61 HIS H H 7.441 0.030 1 607 61 61 HIS HA H 5.218 0.030 1 608 61 61 HIS HB2 H 3.139 0.030 2 609 61 61 HIS HB3 H 2.939 0.030 2 610 61 61 HIS HD2 H 7.088 0.030 1 611 61 61 HIS HE1 H 7.936 0.030 1 612 61 61 HIS C C 176.262 0.300 1 613 61 61 HIS CA C 53.032 0.300 1 614 61 61 HIS CB C 28.756 0.300 1 615 61 61 HIS CD2 C 129.396 0.300 1 616 61 61 HIS CE1 C 139.292 0.300 1 617 61 61 HIS N N 116.120 0.300 1 618 62 62 GLY H H 8.226 0.030 1 619 62 62 GLY HA2 H 3.903 0.030 1 620 62 62 GLY HA3 H 3.903 0.030 1 621 62 62 GLY C C 174.363 0.300 1 622 62 62 GLY CA C 46.770 0.300 1 623 62 62 GLY N N 109.559 0.300 1 624 63 63 ASP H H 8.431 0.030 1 625 63 63 ASP HA H 4.546 0.030 1 626 63 63 ASP HB2 H 2.681 0.030 2 627 63 63 ASP HB3 H 2.614 0.030 2 628 63 63 ASP C C 176.544 0.300 1 629 63 63 ASP CA C 54.332 0.300 1 630 63 63 ASP CB C 40.405 0.300 1 631 63 63 ASP N N 118.620 0.300 1 632 64 64 MET H H 7.990 0.030 1 633 64 64 MET HA H 4.542 0.030 1 634 64 64 MET HB2 H 2.027 0.030 2 635 64 64 MET HB3 H 1.876 0.030 2 636 64 64 MET HE H 1.895 0.030 1 637 64 64 MET HG2 H 2.323 0.030 2 638 64 64 MET HG3 H 2.200 0.030 2 639 64 64 MET C C 173.728 0.300 1 640 64 64 MET CA C 54.949 0.300 1 641 64 64 MET CB C 32.308 0.300 1 642 64 64 MET CE C 16.971 0.300 1 643 64 64 MET CG C 32.070 0.300 1 644 64 64 MET N N 119.802 0.300 1 stop_ save_